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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007844
loop_
_publ_author_name
'Durif, A.'
'Averbuch-Pouchot M T'
_publ_section_title
;Crystal chemistry of cyclo-hexaphosphates. VIII. structure of
 hydroxylammonium cyclo-hexaphosphate tetrahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2026
_journal_page_last               2028
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     (NH3OH)6P6O18.4H2O
_chemical_formula_sum            'H4 N3 O14 P3'
_chemical_name_mineral           (NH3OH)6P6O18.4H2O
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.39
_cell_angle_beta                 100.30
_cell_angle_gamma                96.02
_cell_length_a                   10.365
_cell_length_b                   9.278
_cell_length_c                   7.280
_cell_volume                     643.806
_exptl_crystal_density_diffrn    1.872
_[local]_cod_chemical_formula_sum_orig 'P3 O14 N3 H4'
_cod_database_code               9007844
_amcsd_database_code             AMCSD#0009933
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1 0.28199 0.49585 0.39028 0.01397
P2 0.40646 0.76239 0.73136 0.01260
P3 0.30424 0.17000 0.22317 0.01272
OL12 0.39626 0.58996 0.58390 0.02064
OL13 0.29873 0.32754 0.39200 0.01773
OE11 0.15037 0.52860 0.42930 0.02178
OE12 0.31926 0.51970 0.21190 0.02254
OE21 0.37873 0.86386 0.61220 0.02026
OE22 0.66977 0.23770 0.11450 0.02254
OL23 0.55982 0.79580 0.84210 0.01621
OE31 0.31287 0.05327 0.32340 0.02052
OE32 0.19463 0.14200 0.04840 0.02254
N1 0.52080 0.17040 0.73530 0.02090
O1 0.54500 0.70160 0.23450 0.02850
N2 0.08960 0.82200 0.41920 0.02242
O2 0.12670 0.82060 0.24200 0.03103
N3 0.90680 0.41230 0.13950 0.02191
O3 0.88040 0.54980 0.10890 0.03331
Wat1 0.17570 0.13240 0.66660 0.02609
Wat2 0.95990 0.15010 0.21080 0.03103